N039-0038 Screening compound: (3aS,5S)-2-hydroxy-1-[(2R)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyl-5-(pentopyranosyloxy)tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-yl 2-O-pentopyranosylpentopyranoside

N039-0038 Screening compound: (3aS,5S)-2-hydroxy-1-[(2R)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyl-5-(pentopyranosyloxy)tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-yl 2-O-pentopyranosylpentopyranoside
N039-0038 Screening compound: (3aS,5S)-2-hydroxy-1-[(2R)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyl-5-(pentopyranosyloxy)tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-yl 2-O-pentopyranosylpentopyranoside alternative view

Chemical Structure Depiction of ChemDiv screening compound N039-0038
(3aS,5S)-2-hydroxy-1-[(2R)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyl-5-(pentopyranosyloxy)tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-yl 2-O-pentopyranosylpentopyranoside

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

N039-0038

Molecular Formula

C45H74O17 (C45 H74 O17)

Compound Name

(3aS,5S)-2-hydroxy-1-[(2R)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyl-5-(pentopyranosyloxy)tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-yl 2-O-pentopyranosylpentopyranoside

IUPAC name

2-[(45-dihydroxy-2-{[(9S12S)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-771216-tetramethyl-9-[(345-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^{13}.0^{38}.0^{1216}]octadecan-6-yl]oxy}oxan-3-yl)oxy]oxane-345-triol

SMILES

CC(C)(C(CC1)O[C@@]1(C)C(C(C1)O)C(C)(CC2)[C@]1(C)C(C[C@@H]1OC(C(C3O)O)OCC3O)C2(C2)C2(CC2)C1C(C)(C)C2OC(C(C1O)OC(C(C2O)O)OCC2O)OCC1O)O

InChI

InChI=1S/C45H74O17/c1-39(2)26(60-38-33(30(52)23(49)18-58-38)61-37-32(54)29(51)22(48)17-57-37)9-11-45-19-44(45)13-12-41(5)34(43(7)10-8-27(62-43)40(3,4)55)20(46)15-42(41,6)25(44)14-24(35(39)45)59-36-31(53)28(50)21(47)16-56-36/h20-38,46-55H,8-19H2,1-7H3/t20?,21?,22?,23?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,41?,42-,43+,44?,45?/m0/s1

InChI Key

NAUZBQMEOYSERD-RLNTWMIJSA-N

MDL Number (MFCD)

MFCD01533846

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

887.07

Hydrogen Bond Acceptors Count

17.00

Hydrogen Bond Donors Count

10.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

17

Partition Coefficient, logP

0.133

Distribution Coefficient, logD

0.133

Water Solubility, LogSw

-1.29

Polar Surface Area

211.624

Acid Dissociation Constant (pKa)

11.77

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

24.00

Percent sp3 carbon bonding

100.00

N039-0038 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cardiovascular
  • Metabolic
  • Immune system
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with N039-0038 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of N039-0038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N039-0038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N039-0038
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of N039-0038 available by request